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Chemical ID: 3993732
Chemical ID:
3993732
Name [?]:
4-(2,5-dimethylphenyl)-4-oxo-butanoic acid
SMILES [?]:
Cc1ccc(c(c1)C(=O)CCC(=O)O)C
InChi [?]:
InChI=1/C12H14O3/c1-8-3-4-9(2)10(7-8)11(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,15,3,4,10,11,7,2,5,6,8,12,9,13,14/E:(14,15)/rA:15nCCCCCCCCOCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s12;s5;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14O3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.36898 |
Area: | 393.44 |
Solvation: | -2.46703 |
Coulombic: | -33.8877 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 206.238 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.11 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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